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Pull requests list

feat(xc): add SCANL meta-GGA functional with FD Laplacian kernel
#7533 opened Jun 28, 2026 by dyzheng Collaborator Loading…
4 tasks
1
Optimize GintAtom::set_phi() in module_gint project_learning
#7530 opened Jun 26, 2026 by chaomianpkp Loading…
4 tasks done
@dzzz2001
refactor: add OpenMP parallelization for LJ virial reduction, thermostats, and Langevin project_learning
#7529 opened Jun 26, 2026 by yyya18 Loading…
@19hello
perf/Optimize neighbor search setup project_learning
#7528 opened Jun 26, 2026 by Audrey-777 Loading…
@19hello
3
perf/Optimize neighbor-list construction with OpenMP project_learning
#7527 opened Jun 26, 2026 by Audrey-777 Loading…
@19hello
1
feat: integrate NEP CUDA kernels into MD runner with complete GPU compute path project_learning
#7526 opened Jun 26, 2026 by lijianing-sudo Loading…
@19hello
perf: avoid redundant dp.compute() across MPI ranks project_learning
#7524 opened Jun 26, 2026 by curry-sthuc Loading…
4 tasks
@19hello
Adaptive Convergence Optimization for Eigenvalue Iterative Solvers (CG & David) Diago Issues related to diagonalizaiton methods project_learning
#7523 opened Jun 26, 2026 by tanrt123-tech Loading…
feat: CUDA GPU acceleration kernels for eigenvalue solvers project_learning
#7520 opened Jun 26, 2026 by laoba657 Loading…
perf: pre-allocate LKT KEDF working buffers + GPU acceleration via cuFFT project_learning
#7519 opened Jun 26, 2026 by SunsetStand Loading…
Refactor: optimize MD and NEP hot paths with OpenMP-ready loops project_learning
#7518 opened Jun 25, 2026 by Audrey-777 Loading…
9
[HSolver] PPCG Solver (CPU/CUDA), Parallel Optimization, and Diagonalization Refactor project_learning
#7517 opened Jun 25, 2026 by Roux-sq Loading…
4 tasks
11
Fix Pauli-to-Spinor Conversion in LCAO Non-Collinear Calculations Bugs Bugs that only solvable with sufficient knowledge of DFT collinear/non-collinear/SOC Issues related to SOC Refactor Refactor ABACUS codes
#7513 opened Jun 23, 2026 by dyzheng Collaborator Loading…
8 tasks done
1
Feature: Add direct gradient label in DeePKS. Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#7509 opened Jun 23, 2026 by ErjieWu Collaborator • Draft
refactor(pw): optimize bspline structure factor grid Refactor Refactor ABACUS codes
#7508 opened Jun 23, 2026 by goodchong Collaborator Loading…
1
Add ABACUS agent governance checks Machine Learning & AI Issues related to AI
#7505 opened Jun 21, 2026 by QuantumMisaka Collaborator Loading…
@QuantumMisaka
15
Gird integration optimization project_learning
#7503 opened Jun 21, 2026 by Kerrysdwdlm Loading…
1
add move constructor for several classes Feature Discussed The features will be discussed first but will not be implemented soon
#7501 opened Jun 20, 2026 by linpeize Loading…
OpenMP-Based Parallel Optimization for Molecular Dynamics GPU & DCU & HPC GPU and DCU and HPC related any issues MD & LAM MD and Larege Atomic Models project_learning
#7500 opened Jun 20, 2026 by jellyfish45 Loading…
@19hello
1
Use cell list for Grid neighbor search project_learning
#7496 opened Jun 19, 2026 by PKUJZX Loading…
perf: OpenMP + SIMD optimization for OFDFT esolver grid loops project_learning
#7495 opened Jun 19, 2026 by Xiao-Han666 Loading…
add openMP in bpcg Diago Issues related to diagonalizaiton methods project_learning
#7494 opened Jun 19, 2026 by liuylhlw-lab Loading…
@Critsium-xy
add ppcg method Diago Issues related to diagonalizaiton methods project_learning
#7493 opened Jun 19, 2026 by liuylhlw-lab Loading…
Problem 2 of Final Assignment for Parallel Programming: Parallel Optimization of Eigenvalue Solution via Iterative Methods Diago Issues related to diagonalizaiton methods project_learning
#7492 opened Jun 19, 2026 by L12345j Loading…
7
Fix: add DeePKS V_delta commutator -i[V_delta, r] to rt-TDDFT velocity-gauge current Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes
#7486 opened Jun 18, 2026 by xuan112358 Collaborator Loading…
@AsTonyshment
4
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